14JTT_JTT_A_409 2 RCSB PDB12061713133D 3Coordinates from PDB:4JTT:A:409 Model:1 without hydrogens 4 20 22 0 0 0 0 999 V2000 5 -32.1510 -4.3650 3.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 6 -31.7890 -3.9060 2.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 7 -31.6520 -2.4260 2.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 8 -30.1480 -1.7290 2.2020 S 0 0 0 0 0 0 0 0 0 0 0 0 9 -32.6630 -1.3530 2.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 10 -34.0870 -1.5900 3.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 11 -32.1090 -0.1170 2.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 12 -30.7950 -0.1230 2.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 13 -29.8170 0.9690 1.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 14 -31.4830 -4.6460 1.7450 N 0 0 0 0 0 0 0 0 0 0 0 0 15 -31.5130 -6.0510 1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 16 -31.2690 -6.8640 2.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 17 -31.2730 -8.2530 2.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 18 -31.4980 -8.8580 1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 19 -31.7390 -8.0050 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 20 -31.7300 -6.6220 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 21 -31.4980 -10.2400 1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 22 -31.7250 -10.8010 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 23 -31.9530 -9.9980 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 24 -31.9590 -8.6070 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 25 19 20 2 0 0 0 0 26 19 18 1 0 0 0 0 27 20 15 1 0 0 0 0 28 18 17 2 0 0 0 0 29 15 16 2 0 0 0 0 30 15 14 1 0 0 0 0 31 16 11 1 0 0 0 0 32 17 14 1 0 0 0 0 33 14 13 2 0 0 0 0 34 11 10 1 0 0 0 0 35 11 12 2 0 0 0 0 36 10 2 1 0 0 0 0 37 9 8 1 0 0 0 0 38 4 8 1 0 0 0 0 39 4 3 1 0 0 0 0 40 8 7 2 0 0 0 0 41 7 5 1 0 0 0 0 42 13 12 1 0 0 0 0 43 3 2 1 0 0 0 0 44 3 5 2 0 0 0 0 45 2 1 2 0 0 0 0 46 5 6 1 0 0 0 0 47A 1 48O8 49A 2 50C1 51A 3 52C20 53A 4 54S21 55A 5 56C24 57A 6 58C26 59A 7 60N23 61A 8 62C22 63A 9 64C25 65A 10 66N9 67A 11 68C10 69A 12 70C11 71A 13 72C12 73A 14 74C13 75A 15 76C14 77A 16 78C15 79A 17 80C19 81A 18 82C18 83A 19 84C17 85A 20 86C16 87M END 88> <InstanceId> 894JTT_JTT_A_409 90 91> <ChemCompId> 92JTT 93 94> <PdbId> 954JTT 96 97> <ChainId> 98A 99 100> <ResidueNumber> 101409 102 103> <InsertionCode> 104 105 106> <Model> 1071 108 109> <AltIds> 110 111 112> <MissingHeavyAtoms> 1130 114 115> <ObservedFormula> 116C16 N2 O S 117 118> <Name> 1192,4-dimethyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide 120 121> <SystematicName> 1222,4-dimethyl-N-naphthalen-2-yl-1,3-thiazole-5-carboxamide 123 124> <Synonyms> 125 126 127> <Type> 128NON-POLYMER 129 130> <Formula> 131C16 H14 N2 O S 132 133> <MolecularWeight> 134282.36 135 136> <ModifiedDate> 1372014-03-21 138 139> <Parent> 140 141 142> <OneLetterCode> 143 144 145> <SubcomponentList> 146 147 148> <AmbiguousFlag> 149N 150 151> <InChI> 152InChI=1S/C16H14N2OS/c1-10-15(20-11(2)17-10)16(19)18-14-8-7-12-5-3-4-6-13(12)9-14/h3-9H,1-2H3,(H,18,19) 153 154> <InChIKey> 155CXTLAWSTWSPWGT-UHFFFAOYSA-N 156 157> <SMILES> 158Cc1c(sc(n1)C)C(=O)Nc2ccc3ccccc3c2 159 160$$$$ 161